General Information of the Compound
| Compound ID |
CP0517760
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| Compound Name |
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C43H63N11O10S2
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| Molecular Weight |
958.178
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CCCNC(N)=N
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| InChI |
InChI=1S/C43H63N11O10S2/c1-24(2)36-41(63)51-31(21-34(44)57)38(60)52-32(42(64)54-16-4-9-33(54)40(62)48-26(22-55)7-3-15-47-43(45)46)23-65-17-6-10-35(58)49-29(19-25-11-13-27(56)14-12-25)37(59)50-30(39(61)53-36)20-28-8-5-18-66-28/h5,8,11-14,18,24,26,29-33,36,55-56H,3-4,6-7,9-10,15-17,19-23H2,1-2H3,(H2,44,57)(H,48,62)(H,49,58)(H,50,59)(H,51,63)(H,52,60)(H,53,61)(H4,45,46,47)/t26-,29-,30-,31-,32-,33-,36-/m0/s1
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| InChIKey |
VEFXJYXHOJJJST-XVHTWCIUSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor